6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

C26H20N10S — CID 58515028

About 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine

6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 58515028) has the molecular formula C26H20N10S and a molecular weight of 504.58 g/mol. Its IUPAC name is 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 58515028
• Molecular Formula: C26H20N10S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.16
• IUPAC Name: 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine
• SMILES: Cc1cn(-c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)cn1
• InChI: InChI=1S/C26H20N10S/c1-14-10-35(13-31-14)24-17(8-15-4-2-3-5-18(15)32-24)11-36-25-21(23(27)29-12-30-25)22(34-36)16-6-7-19-20(9-16)37-26(28)33-19/h2-10,12-13H,11H2,1H3,(H2,28,33)(H2,27,29,30)
• InChIKey: WSMZUXJUJIRIGJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 139.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine (CID 58515028) is 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is Cc1cn(-c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)cn1.

What is the InChIKey of 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?

The InChIKey is WSMZUXJUJIRIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N10S/c1-14-10-35(13-31-14)24-17(8-15-4-2-3-5-18(15)32-24)11-36-25-21(23(27)29-12-30-25)22(34-36)16-6-7-19-20(9-16)37-26(28)33-19/h2-10,12-13H,11H2,1H3,(H2,28,33)(H2,27,29,30).

What are the key properties of 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine?

6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 504.58 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-1-[[2-(4-methylimidazol-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58515028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).